CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	129.10	kJ mol^-1	TRC
Hfg(0K)	148.00	kJ mol^-1	TRC
Entropy (298.15K)	321.62	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	20.21	kJ mol^-1	TRC
Heat Capacity (298.15K)	105.25	J K^-1 mol^-1	TRC

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A₁	2987		1974sve/kov
2	A₁	2941		1974sve/kov
3	A₁	2916		1974sve/kov
4	A₁	1996		1974sve/kov
5	A₁	1470		1974sve/kov
6	A₁	1438		1974sve/kov
7	A₁	1369		1974sve/kov
8	A₁	1286		1974sve/kov
9	A₁	973		1974sve/kov
10	A₁	726		1974sve/kov
11	A₁	349		1974sve/kov
12	A₂	2941		1974sve/kov
13	A₂	1470		1974sve/kov
14	A₂	985		1974sve/kov
15	A₂	617		1974sve/kov
17	B₁	3051		1974sve/kov
18	B₁	2941		1974sve/kov
19	B₁	1470		1974sve/kov
20	B₁	1068		1974sve/kov
21	B₁	1004		1974sve/kov
22	B₁	443		1974sve/kov
23	B₁	187		1974sve/kov
25	B₂	2941		1974sve/kov
26	B₂	2916		1974sve/kov
27	B₂	1470		1974sve/kov
28	B₂	1369		1974sve/kov
29	B₂	1191		1974sve/kov
30	B₂	968		1974sve/kov
31	B₂	848		1974sve/kov
32	B₂	554		1974sve/kov
33	B₂	187		1974sve/kov

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.514		5	6			1976Hellwege(II/7)
aCCC	116.4		6	5	7		1976Hellwege(II/7)
aCCC	121.8		2	5	6		1976Hellwege(II/7)	by symmetry

Bond Type	Count
H-C	8
C-C	2
C=C	2

Atom 1	Atom 2
C1	C2
C1	H3
C1	H4
C2	C5
C5	C6
C5	C7
C6	H8
C6	H10
C6	H11
C7	H9
C7	H12
C7	H13

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True			0.549	0.549	NISThydrocarbon	z=a	C_2v	1	2

squib	reference	DOI
1974sve/kov	L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
NISThydrocarbon	NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html)	10.18434/T4PC70
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C5H8 (1,2-Butadiene, 3-methyl-)

Experimental data for C₅H₈ (1,2-Butadiene, 3-methyl-)